(3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

C21H31FN6O2 — CID 172590724

IUPAC(3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCC(=O)NC1CCC(Nc2ncc(F)c(N3CCC[C@@H](C(=O)NC4CC4)C3)n2)CC1
InChIInChI=1S/C21H31FN6O2/c1-13(29)24-15-4-8-17(9-5-15)26-21-23-11-18(22)19(27-21)28-10-2-3-14(12-28)20(30)25-16-6-7-16/h11,14-17H,2-10,12H2,1H3,(H,24,29)(H,25,30)(H,23,26,27)/t14-,15?,17?/m1/s1
InChIKeyDGIDNRXRGVLDFT-HPUBIQBYSA-N
MW418.52 g/mol
LogP1.97
Rot. Bonds6

About (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide

(3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 172590724) has the molecular formula C21H31FN6O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
PubChem CID172590724
Molecular FormulaC21H31FN6O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC Name(3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide
SMILESCC(=O)NC1CCC(Nc2ncc(F)c(N3CCC[C@@H](C(=O)NC4CC4)C3)n2)CC1
InChIInChI=1S/C21H31FN6O2/c1-13(29)24-15-4-8-17(9-5-15)26-21-23-11-18(22)19(27-21)28-10-2-3-14(12-28)20(30)25-16-6-7-16/h11,14-17H,2-10,12H2,1H3,(H,24,29)(H,25,30)(H,23,26,27)/t14-,15?,17?/m1/s1
InChIKeyDGIDNRXRGVLDFT-HPUBIQBYSA-N
XLogP1.97
TPSA99.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide with MolForge

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Related Compounds

4-(cyclohexylmethylamino)-2-[3-(2-methylpiperidin-1-yl)propylamino]-N-(2-methylpropyl)pyrimidine-5-carboxamide
CID 45488495
3-{1-[(2-amino-5-pyrimidinyl)methyl]-4-piperidinyl}-N-cyclopropylpropanamide
CID 42159894
1-(4-((5-fluoro-4-((S)-3-((S)-3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl)pyrimidin-2-yl)amino)piperidin-1-yl)ethan-1-one
CID 172590065
1-(4-((5-fluoro-4-((S)-3-((R)-3-hydroxypyrrolidine-1-carbonyl)piperidin-1-yl)pyrimidin-2-yl)amino)piperidin-1-yl)ethan-1-one
CID 172590162
trans-(S)-1-(2-((4-acetamidocyclohexyl)amino)-5-fluoropyrimidin-4-yl)-N-cyclopropylpiperidine-3-carboxamide
CID 172590442
trans-N-(4-((5-fluoro-4-morpholinopyrimidin-2-yl)amino)cyclohexyl)acetamide
CID 172592025
N-[2-[cyclohexyl(methyl)amino]ethyl]-2-[1-(2-methoxypyrimidin-4-yl)piperidin-4-yl]acetamide
CID 53189307
1'-(5-fluoropyrimidin-2-yl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide
CID 56863879
3-[1-(2-Amino-5-ethylpyrimidin-4-YL)piperidin-4-YL]-N-cyclopropylpropanamide
CID 72851258
N-({1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-4-piperidinyl}methyl)acetamide
CID 72926021
(3S)-N-cyclopropyl-1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 95556528
(3S)-N-cyclopropyl-1-[1-(5-ethyl-2-methylpyrimidin-4-yl)piperidin-4-yl]piperidine-3-carboxamide
CID 95557752

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide?
The IUPAC name of (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide (CID 172590724) is (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide is CC(=O)NC1CCC(Nc2ncc(F)c(N3CCC[C@@H](C(=O)NC4CC4)C3)n2)CC1.
What is the InChIKey of (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide?
The InChIKey is DGIDNRXRGVLDFT-HPUBIQBYSA-N. The full InChI is InChI=1S/C21H31FN6O2/c1-13(29)24-15-4-8-17(9-5-15)26-21-23-11-18(22)19(27-21)28-10-2-3-14(12-28)20(30)25-16-6-7-16/h11,14-17H,2-10,12H2,1H3,(H,24,29)(H,25,30)(H,23,26,27)/t14-,15?,17?/m1/s1.
What are the key properties of (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide?
(3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 418.52 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-[(4-acetamidocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 172590724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).